Re: [AMBER-Developers] Origin of dihedral term

From: B. Lachele Foley <>
Date: Tue, 20 Oct 2015 01:22:04 +0000

"I'm sure she'd be happy to share her slides if she can find them and you wanted them. </throwing Lachele under the bus>"

Not that I mean to avoid being tossed under a bus, and certainly neither do I wish to cause anyone else such discomfort, but... I just looked at my slides. Are you sure you meant me? From 2015?

But, without having time to think as deeply as I would like about it (and hoping Ross will... :-), your suggestion seems ok. I suppose it could add extra steps to the calculation, but perhaps a couple lines of code to reduce the terms could fix that, too.

I thought it was there to avoid having a negative correction in the torsion terms. This is what I told some students the other day... But, I'm not convinced that will necessarily be a problem. Re-tooling all the force fields, however, could require some work.

:-) Lachele

Dr. B. Lachele Foley
Associate Research Scientist
Complex Carbohydrate Research Center
The University of Georgia
Athens, GA USA

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Received on Mon Oct 19 2015 - 18:30:03 PDT
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